4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

C21H20Cl2FN5O2 — CID 134610428

IUPAC4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(CC2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31)
InChIKeyRMXRWGZHGVSUOH-UHFFFAOYSA-N
MW464.33 g/mol
LogP4.14
Rot. Bonds6

About 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide

4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (PubChem CID 134610428) has the molecular formula C21H20Cl2FN5O2 and a molecular weight of 464.33 g/mol. Its IUPAC name is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
PubChem CID134610428
Molecular FormulaC21H20Cl2FN5O2
Molecular Weight464.33 g/mol
Exact Mass463.10
IUPAC Name4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide
SMILESO=C(Nc1cnn(CC2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1
InChIInChI=1S/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31)
InChIKeyRMXRWGZHGVSUOH-UHFFFAOYSA-N
XLogP4.14
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.33
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Erk5-IN-4
CID 118959090
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-3-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135453331
4-(4-(3-chlorophenyl)-1H-pyrazol-3-yl)-N-(2-(pyridin-3-yl)-ethyl)-1H-pyrrole-2-carboxamide
CID 135523940
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-[(3,4-difluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 135523957
4-[4-(3-chlorophenyl)-1H-pyrazol-3-yl]-N-(pyridin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 135529466
US9586948, Example 29
CID 117873092
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-[(1-methylpiperidin-4-yl)methyl]pyrazol-4-yl]-1H-pyrrole-2-carboxamide
CID 118958989
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-(piperazin-1-ylmethyl)pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 118959029
4-(3,6-dichloro-2-fluorobenzoyl)-N-(1H-pyrazol-4-yl)-1H-pyrrole-2-carboxamide
CID 118959064
4-(2-chloro-6-fluorobenzoyl)-N-pyridin-4-yl-1H-pyrrole-2-carboxamide
CID 118959089
4-(2-chloro-6-fluorobenzoyl)-N-pyrimidin-5-yl-1H-pyrrole-2-carboxamide
CID 118959146
4-(3,6-dichloro-2-fluorobenzoyl)-N-[2-[(4-methylpiperazin-1-yl)methyl]pyrimidin-5-yl]-1H-pyrrole-2-carboxamide
CID 134610367

Frequently Asked Questions

What is the IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide (CID 134610428) is 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is O=C(Nc1cnn(CC2CCNCC2)c1)c1cc(C(=O)c2c(Cl)ccc(Cl)c2F)c[nH]1.
What is the InChIKey of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is RMXRWGZHGVSUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2FN5O2/c22-15-1-2-16(23)19(24)18(15)20(30)13-7-17(26-8-13)21(31)28-14-9-27-29(11-14)10-12-3-5-25-6-4-12/h1-2,7-9,11-12,25-26H,3-6,10H2,(H,28,31).
What are the key properties of 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide?
4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 464.33 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,6-dichloro-2-fluorobenzoyl)-N-[1-(piperidin-4-ylmethyl)pyrazol-4-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 134610428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).